Compound Detail
CHEMBL5823501
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CCS(=O)(=O)N1[C@@H]2CCC[C@H]1C[C@H](Nc1nc(Nc3cc(C)[nH]n3)cc3ncccc13)C2
Basic Information
| ChEMBL ID | CHEMBL5823501 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NSCRWLLMTRAJIH-OSYLJGHBSA-N |
5
Targets
12
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
455.6
MW (Da)
3.55
ALogP
7
HBA
3
HBD
115.9
PSA (Ų)
0.52
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 7.92
Ki 4 meas. best 9.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK3 CHEMBL2148 | Ki | 9.26 | 9.26 | 0.6 | 2 |
| Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553 | Ki | 9.26 | 9.26 | 0.6 | 2 |
| P2X purinoceptor 3 CHEMBL2998 | IC50 | 7.92 | 7.92 | 12.0 | 4 |
| P2X purinoceptor 2 CHEMBL2531 | IC50 | 6.04 | 6.04 | 910.0 | 2 |
| P2X2/P2X3 heterotrimeric receptor CHEMBL3831281 | IC50 | 6.04 | 6.04 | 910.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
Data from ChEMBL 36 via Core Engine